REMARK Name = BDB006489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.228 3.431 0.945 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.654 2.615 -0.162 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.329 1.601 -0.911 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.426 1.093 -1.847 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.789 0.080 -2.752 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.092 -0.425 -2.696 0.00 0.00 +0.015 A ATOM 7 C LIG 1 3.009 0.054 -1.760 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.769 1.770 -1.668 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.641 1.078 -0.874 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.639 2.704 -0.657 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.753 3.599 -0.228 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 4.377 -0.533 -1.756 0.00 0.00 +0.245 C ATOM 13 N LIG 1 5.027 -0.569 -0.541 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.581 -0.179 0.278 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 4.861 -0.974 -2.792 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.407 -1.016 -0.423 0.00 0.00 +0.106 C ATOM 17 C LIG 1 7.371 0.117 -0.781 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.705 -1.550 0.957 0.00 0.00 +0.046 A ATOM 19 C LIG 1 6.311 -0.892 2.122 0.00 0.00 +0.149 A ATOM 20 F LIG 1 5.608 0.249 2.056 0.00 0.00 -0.203 F ATOM 21 C LIG 1 6.639 -1.423 3.362 0.00 0.00 +0.149 A ATOM 22 N LIG 1 7.343 -2.567 3.527 0.00 0.00 -0.258 NA ATOM 23 C LIG 1 7.728 -3.194 2.390 0.00 0.00 +0.149 A ATOM 24 C LIG 1 7.439 -2.726 1.115 0.00 0.00 +0.149 A ATOM 25 F LIG 1 7.879 -3.406 0.048 0.00 0.00 -0.203 F ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 26 ATOM 26 C LIG 1 -1.971 1.561 -2.478 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 -3.048 0.795 -1.747 0.00 0.00 -0.028 A ATOM 28 C LIG 1 -4.349 1.311 -1.675 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -5.362 0.606 -1.018 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -5.104 -0.637 -0.422 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -3.806 -1.159 -0.511 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -2.792 -0.455 -1.167 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 -6.171 -1.379 0.266 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -6.763 -0.943 1.468 0.00 0.00 +0.067 A ATOM 35 C LIG 1 -7.837 -1.642 2.041 0.00 0.00 +0.015 A ATOM 36 C LIG 1 -8.312 -2.807 1.442 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.723 -3.270 0.269 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.668 -2.562 -0.314 0.00 0.00 +0.009 A BRANCH 34 39 ATOM 39 C LIG 1 -6.309 0.266 2.182 0.00 0.00 +0.337 C ATOM 40 O LIG 1 -7.020 1.177 2.561 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 -4.997 0.212 2.461 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 -4.809 1.046 2.937 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 34 39 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 8